5-BROMO-2-METHYLSULFANYL-PYRIDINE
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5-BROMO-2-METHYLSULFANYL-PYRIDINE
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CAS No:
51933-78-9
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Formula:
C6H6BrNS
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Chemical Name:
5-BROMO-2-METHYLSULFANYL-PYRIDINE
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Synonyms:
5-BROMO-2-METHYLSULFANYL-PYRIDINE;5-Bromo-2-methylthiopyridine;5-5-Bromo-2-methylsulfanyl-pyridine;Pyridine, 5-broMo-2-(Methylthio)-;2-Methylthio-5-broMopyridine;3-BroMo-6-(Methylsulfanyl)pyridine
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CAS No:
Safety Information
NONH for all modes of transport
3
22-41
26-39
Xi,Xn
P280-P305 + P351 + P338
H302-H318
|Danger|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P264, P270, P280, P301+P312, P305+P351+P338, P310, P330, and P501|Aggregated GHS information provided by 44 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
5-BROMO-2-METHYLSULFANYL-PYRIDINE Use and Manufacturing
Under the protection of N2, a 2.4 mol/L n-hexane solution of n-butyllithium (10.5 mL) was added dropwise slowly to a methylbenzene (250 mL) solution of 2, 5-dibromopyridine (5.00 g, 0.021 mol) at -78C, and stirred for 2h. Then dimethyl disulfide (3.8 mL) was added dropwise slowly, and stirred for additional 1h. The resulting mixture was warmed to room temperature, a saturated of ammonium chloride aqueous solution (40 mL) was added, then ethyl acetate (100 mL) was added, and the resulting mixture was stirred for 15min. After the filtrate was layered, the aqueous phase was extracted with ethyl acetate once. The ethyl acetate phases were combined, washed with a saturated sodium chloride aqueous solution, dried with anhydrous sodium sulfate, and concentrated to obtain a black residue. The residue was separated through a silica gel column (ethyl acetate/petroleum ether=1:10-1:2) to obtain a white solid product (3.8 g, 88%). 1H NMR (400 MHz, CDCl3, ) delta 8.49 (d, J=1.6 Hz, 1H), 7.58 (dd, J=7.6 Hz, J=1.6 Hz, 1H), 7.07 (d, J=7.6 Hz, 1H), 2.56 (s, 3H).To a stirred solution of 2, 5-dibromopyridine (5.00 g, 21.11 mmol) in anhydrous toluene (300 mL) at-78QC under nitrogen was slowly added a solution of n-BuLi (10.13 mL, 25.33 mmol, 2.5M in hexanes). After 2 h at-78M, methyl disulfide (2.47 mL, 27.44 mmol) was added. The reaction mixture was stirred for 1 h at-78 and was allowed to warm to room temperature, quenched with saturated NH4CI to form a two-phase system. The organic layer was separated, washed with sat NH4CI, H20 and brine, dried over anhydrous MgS04, filtered and concentrated. The residue was purified by flash chromatography on silica gel (AcOEt/hexane, 5/95) to afford the title compound 50 (2.74 g, 13.43 mmol, 64% yield) as a pale yellow oily liquid. lu NMR (400 MHz, CDC13) 8 (ppm): 8.49 (dd, J = 2.3, 0.6 Hz, 1H), 7.60 (dd, J = 8. 5, 2.4 Hz, 1H), 7.09 (dd, J = 8.6, 0.8 Hz, 1H), 2.57 (s, 3H).
Computed Properties
Molecular Weight:204.09
XLogP3:2.4
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:1
Exact Mass:202.94043
Monoisotopic Mass:202.94043
Topological Polar Surface Area:38.2
Heavy Atom Count:9
Complexity:89.1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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5-BROMO-2-METHYLSULFANYL-PYRIDINE
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